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In the present study, Hartree-Fock and Density Functional Theory with different basis sets were employed to calculate the structural and thermodynamic parameters of 66 thiophenyl, phenyl sulfoxide and phenylsulfonyl cycloalkane carboxylates. With the statistic software SPSS11.5 for windows and GQSARF2.0, the QSAR models relating physicochemical properties of these compounds to their structural and thermodynamic parameters were successfully obtained, using multiple stepwise regression method. The physicochemical properties observed in this work include octanol/water partition coefficient, chromatographic capacity index, toxicity (EC50 and LC50), and solubility etc.
本文采用从头算方法中的Hartree-Fock 方法、密度泛函理论方法(Density functional theory,简称DFT)中的不同基组,计算了苯硫基、苯亚砜基和苯砜基含硫芳香羧酸酯三类共66 个化合物的结构参数和热力学参数,利用SPSS11.5 for windows 统计软件和GQSARF2.0 软件,采用多元逐步回归法拟合得到与溶质-溶剂相互作用有关的物理化学性质与结构参数和热力学参数之间的QSAR 方程,这些物理化学性质包括辛醇/水分配系数、色谱容量因子、毒性(EC50和LC50)、溶解度等。
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Based on the previous researches, the Mirror-Confinement-type Electron Cyclotron Resonance plasma sputtering technique was employed to prepare the carbon films and the friction and wear properties of the carbon films were also examined in this article.
在本课题组已有研究基础之上,本文采用封闭式电子回旋共振等离子体溅射方法进行了碳膜的制备,利用球盘型摩擦磨损试验机研究了其摩擦磨损性能。
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Simultaneously, small parameter perturbation methods are employed to transform the problem of elastic wave scattering in cylindrical shell with a cutout into the iterative addition of a series of boundary value problems and to give a semi-analytical method for solving this problem.
同时,采用摄动方法,将含孔柱壳弹性波散射问题化成一系列边值问题解的迭加,给出分析求解本问题的半解析方法。
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This program is employed in the computation of magnetic fields in 2D cylindrically symmetric systems.
该程序在磁场计算中只能假设软磁材料中的磁导率都是已知的固定值。
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After cultured with tumor cytolysis antigen for 2 days, the cells were incubated with auto T cell separated by E-rosette formation. Methyl thiazolyl tetrazolium assay was employed to test inhibition rate of tumor specific cytotoxic T lymphocyte on HO9810 tumor cell line. Results Our results indicated that DC precursors in cord blood can be induced to differentiate and mature in the medium containing IL-4, GM-CSF, and TNF-α.
将获得的DC与用 E-花环分离脐血单个核细胞得到的T淋巴细胞共同培养3 d,然后分为两组,实验组2继续与不同比例的HO9810细胞共同培养3 d后获得细胞毒T淋巴细胞,对照组2除加入HO9810外,还加入了无关细胞,用四甲基偶氮唑蓝法检测其对HO9810细胞的抑制作用。
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The complete model of locomotive and vehicle and the exact motion equations of wheel-set are established, in which, three-dimension wheel/rail contact geometry is taken into account and the Kalker's creep theory is employed to analyze the effects of the contact region of wheel/rail. An iterative procedure of solving wheel/rail creep force is proposed to improve the existed calculating method. Finally, the motion equations of vehicle with 23 DOFs are derived using the D'Alembert principle.
建立了较完善的机车车辆分析模型和较精确的轮对运动方程:考虑三维非线性轮轨接触几何关系,用Kalker蠕滑理论研究了轮轨接触区的蠕滑效应,建立了较为详细的轮对运动方程,提出用迭代法来求解轮轨蠕滑力从而对现有蠕滑力求解方法进行了改进,并采用D′Alembert原理推导了23个自由度车辆的运动方程。
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The pedestal, which was first employed by Roman architect s, consists of three parts: the plinth, the dado, and the cornice.
台座最早是由罗马建筑师采用,从底端到顶部由三部分组成:座顶、座身、座脚。
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The pedestal, which was first employed by Roman architects, consists of three parts: the plinth, the dado, and the cornice.
台座最早是由罗马建筑师采用,从底端到顶部由三部分组成:座顶、座身、座脚。
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The pedestal, which was first employed by Roman architects, consists of three parts: the plinth , the dado, and the cornice.
台座最早是由罗马建筑师采用,从底端到顶部由三部分组成:座顶、座身、座脚。到中国译典经典版本中查找关于plinth的最新解释和例句。。。。
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In this part, the characteristics of transient responses of flexible rotor systems with arbitrarily distributed mass on isotropic or anisotropic supports passing through several critical speeds seguencially are examined. Here, the current knowledge of rotor dynamics on the eigenproblem of damped free whirling vibration, the generaliged damped mode theary, the transient forced vibration and so on combined with KBM asymptotic method in the nonlinear vibration theory is employed and extended.
作者综合运用并引伸推广转子动力学关于阻尼自由回旋振动的特征问题、广义阻尼模态理论、瞬态强廹振动等現代理论和方法,结合非线性振动理论中的KBM渐近法,提出自己独創見解和覌点,成功地建立起正回旋和逆回旋两种情况下转子通过临界点的瞬态振动一阶微分方程组,可以在临界点的邻域内从事方程的数值积分计算。
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- 推荐网络例句
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And discuss some key point of integrated management system design, include hazard identification and risk assessment and risk control in the occupational health and safety management, the measure of satisfaction target of customer, the flawlessness of law system, the integration of the integrated management system and enterprise standardization system, unify lead institution and work orgnization, integreted internal audit and integrated management review.
同时,论述了一体化管理体系构建中的几个主要问题,包括职业健康安全管理中的危险源辨识、风险评价和风险控制、顾客满意度的科学监测、法律、法规体系的完善、一体化管理体系与企业标准化体系的有机结合、统一的领导机构和工作机构、一体化的内部审核和管理评审。
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Deepwater Taranaki is investigated for its petroleum potential, using all available seismic data tied to shallow-water wells.
运用与浅水井相关的现有全部震波探测数据考察了深海区塔拉纳基盆地的油藏前景。
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If you're huffing and puffing at any point during the run, slow down and make sure you can take deep breathes.
如果你任何时候在跑步过程中气喘如牛,降低速度并且确保你能够深呼吸。